[(1S,4S,5S,6S)-4,5,6-trihydroxycyclohex-2-en-1-yl]azanium chloride

C6H12ClNO3 — CID 10943088

IUPAC[(1S,4S,5S,6S)-4,5,6-trihydroxycyclohex-2-en-1-yl]azanium chloride
SMILES[Cl-].[NH3+][C@H]1C=C[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C6H11NO3.ClH/c7-3-1-2-4(8)6(10)5(3)9;/h1-6,8-10H,7H2;1H/t3-,4-,5-,6-;/m0./s1
InChIKeyOKSYENGRPUIOSC-DEZHIRTDSA-N
MW181.62 g/mol
LogP-5.75
Rot. Bonds

About [(1S,4S,5S,6S)-4,5,6-trihydroxycyclohex-2-en-1-yl]azanium chloride

[(1S,4S,5S,6S)-4,5,6-trihydroxycyclohex-2-en-1-yl]azanium chloride (PubChem CID 10943088) has the molecular formula C6H12ClNO3 and a molecular weight of 181.62 g/mol. Its IUPAC name is [(1S,4S,5S,6S)-4,5,6-trihydroxycyclohex-2-en-1-yl]azanium chloride.

Molecular Properties

Compound Name[(1S,4S,5S,6S)-4,5,6-trihydroxycyclohex-2-en-1-yl]azanium chloride
PubChem CID10943088
Molecular FormulaC6H12ClNO3
Molecular Weight181.62 g/mol
Exact Mass181.05
IUPAC Name[(1S,4S,5S,6S)-4,5,6-trihydroxycyclohex-2-en-1-yl]azanium chloride
SMILES[Cl-].[NH3+][C@H]1C=C[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C6H11NO3.ClH/c7-3-1-2-4(8)6(10)5(3)9;/h1-6,8-10H,7H2;1H/t3-,4-,5-,6-;/m0./s1
InChIKeyOKSYENGRPUIOSC-DEZHIRTDSA-N
XLogP-5.75
TPSA88.33 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.62
LogP ≤ 5-5.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1S,2R,3R,4R)-cyclohex-5-ene-1,2,3,4-tetrol
CID 10057625
(1S,2S,3S,6S)-6-aminocyclohex-4-ene-1,2,3-triol
CID 10486977
cyclobut-3-ene-1,2-diol
CID 12513563
(1R,2R,3S,4R)-3-aminocyclohex-5-ene-1,2,4-triol
CID 166449152
(1R,2R,3R,6S)-6-[methyl-[(1S,4R,5R,6R)-4,5,6-trihydroxycyclohex-2-en-1-yl]amino]cyclohex-4-ene-1,2,3-triol
CID 71215418
6-methoxycyclohex-4-ene-1,2,3-triol
CID 85238693
[3,5-bis(azaniumyl)-2,4,6-trihydroxycyclohexyl]azanium trichloride
CID 21280589
(2R,5R)-5-(hydroxymethyl)cyclopent-3-ene-1,2-diol
CID 121320949
(1R,2R,3S,4R)-3-azidocyclohex-5-ene-1,2,4-triol
CID 130980047
(1S,2R,4aR,4bR,8aS,8bS)-1,2,4a,4b,8a,8b-hexahydrobiphenylene-1,2-diol
CID 11332959
(1R,2S,5R)-5-(2-hydroxyethyl)cyclopent-3-ene-1,2-diol
CID 10654329
(1R,2R,3R,6S)-6-(2-methylpropylamino)cyclohex-4-ene-1,2,3-triol
CID 72699790

Frequently Asked Questions

What is the IUPAC name of [(1S,4S,5S,6S)-4,5,6-trihydroxycyclohex-2-en-1-yl]azanium chloride?
The IUPAC name of [(1S,4S,5S,6S)-4,5,6-trihydroxycyclohex-2-en-1-yl]azanium chloride (CID 10943088) is [(1S,4S,5S,6S)-4,5,6-trihydroxycyclohex-2-en-1-yl]azanium chloride.
What is the SMILES notation for [(1S,4S,5S,6S)-4,5,6-trihydroxycyclohex-2-en-1-yl]azanium chloride?
The canonical SMILES for [(1S,4S,5S,6S)-4,5,6-trihydroxycyclohex-2-en-1-yl]azanium chloride is [Cl-].[NH3+][C@H]1C=C[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of [(1S,4S,5S,6S)-4,5,6-trihydroxycyclohex-2-en-1-yl]azanium chloride?
The InChIKey is OKSYENGRPUIOSC-DEZHIRTDSA-N. The full InChI is InChI=1S/C6H11NO3.ClH/c7-3-1-2-4(8)6(10)5(3)9;/h1-6,8-10H,7H2;1H/t3-,4-,5-,6-;/m0./s1.
What are the key properties of [(1S,4S,5S,6S)-4,5,6-trihydroxycyclohex-2-en-1-yl]azanium chloride?
[(1S,4S,5S,6S)-4,5,6-trihydroxycyclohex-2-en-1-yl]azanium chloride has a molecular weight of 181.62 g/mol, XLogP of -5.75, 0 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S,5S,6S)-4,5,6-trihydroxycyclohex-2-en-1-yl]azanium chloride is sourced from PubChem (CID 10943088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).